[2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

C20H24ClN4O5P — CID 118716189

IUPAC[2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
InChIInChI=1S/C20H24ClN4O5P/c21-18-7-3-16(4-8-18)11-25-12-19(23-24-25)17-5-1-15(2-6-17)9-10-20(22,13-26)14-30-31(27,28)29/h1-8,12,26H,9-11,13-14,22H2,(H2,27,28,29)
InChIKeySCEMWRORPVAYOY-UHFFFAOYSA-N
MW466.86 g/mol
LogP2.38
Rot. Bonds10

About [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate

[2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (PubChem CID 118716189) has the molecular formula C20H24ClN4O5P and a molecular weight of 466.86 g/mol. Its IUPAC name is [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
PubChem CID118716189
Molecular FormulaC20H24ClN4O5P
Molecular Weight466.86 g/mol
Exact Mass466.12
IUPAC Name[2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
SMILESNC(CO)(CCc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O
InChIInChI=1S/C20H24ClN4O5P/c21-18-7-3-16(4-8-18)11-25-12-19(23-24-25)17-5-1-15(2-6-17)9-10-20(22,13-26)14-30-31(27,28)29/h1-8,12,26H,9-11,13-14,22H2,(H2,27,28,29)
InChIKeySCEMWRORPVAYOY-UHFFFAOYSA-N
XLogP2.38
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The IUPAC name of [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate (CID 118716189) is [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The canonical SMILES for [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is NC(CO)(CCc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1)COP(=O)(O)O.
What is the InChIKey of [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
The InChIKey is SCEMWRORPVAYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN4O5P/c21-18-7-3-16(4-8-18)11-25-12-19(23-24-25)17-5-1-15(2-6-17)9-10-20(22,13-26)14-30-31(27,28)29/h1-8,12,26H,9-11,13-14,22H2,(H2,27,28,29).
What are the key properties of [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate?
[2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate has a molecular weight of 466.86 g/mol, XLogP of 2.38, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[4-[1-[(4-chlorophenyl)methyl]triazol-4-yl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate is sourced from PubChem (CID 118716189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).